1-[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 211332
• Molecular Formular: C28H31N5O7
• Molecular Mass: 549.57504
• Monoisotopic Mass: 549.22234836
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H31N5O7/c29-23(34)11-10-21(26(37)32-14-12-18(13-15-32)27(38)39)30-24(35)22(16-17-6-2-1-3-7-17)33-25(36)19-8-4-5-9-20(19)31-28(33)40/h1-9,18,21-22H,10-16H2,(H2,29,34)(H,30,35)(H,31,40)(H,38,39)/t21-,22-/m0/s1
• InChIKey: VQMOEWBSZILUIE-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]butanoyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164267242
• PubChem CID: 16403807

CALCULATED PROPERTIES

• Acid pKa: 4.1613574
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.014721691
• LogD (pH = 7.4): -1.7188212
• Log P: 1.3406054
• Molar Refractivity: 143.7778 cm^3
• Polarizability: 54.386288 Å^3
• Polar Surface Area: 179.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds